197
  Mrv0541 02231214302D          

 31 34  0  0  1  0            999 V2000
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    4.9739   -1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616   -0.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379    1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273    1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4366   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
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  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 19  1  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00197

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)

> <INCHI_KEY>
GXPHKUHSUJUWKP-UHFFFAOYSA-N

> <FORMULA>
C24H27NO5S

> <MOLECULAR_WEIGHT>
441.54

> <EXACT_MASS>
441.160993669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7090127934573722

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2705702917618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.495204457666666

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.794290516888644

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613557773657879

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558161720453036

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
120.9914

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00197

> <SECONDARY_ACCESSION_NUMBERS>
APRD00488

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Troglitazone

> <SYNONYMS>
Troglitazona; Troglitazone

> <INTERNATIONAL_BRANDS>
Noscal; Resulin; Rezulin; Romozin

$$$$